Method for predicting olefin hydroformylation normal/isomerization ratio

• Main Authors: FAN MANMAN, YANG XUSHI, LAI CHUNBO, TAN HUILING
• Format: Patent
• Language: Chinese; English
• Published: 05.04.2024
• Subjects: ACYCLIC OR CARBOCYCLIC COMPOUNDS; CHEMISTRY; INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; METALLURGY; ORGANIC CHEMISTRY; PHYSICS

The invention provides a method for predicting the normal/isomeric ratio of olefin hydroformylation, a catalyst is at least one compound with a structure as shown in a formula I, and M is rhodium, cobalt, palladium, ruthenium, nickel, iridium, osmium, rhenium or a combination thereof; r is an organic ligand, and the prediction method comprises the following steps: calculating the normal/isomeric ratio Y in a predicted product mixture by using a formula according to the relationship between the metal M and the organic ligand: Y = aX2 + bX + c, and X in the formula is the bond energy difference between M-P and M-CO. The method provided by the invention can be used for predicting the normal/different ratio of hydroformylation reactions catalyzed by various catalysts in a wide process range, so that the process design of a production scale can be conveniently and effectively realized. # imgabs0 # 本申请提供了一种烯烃氢甲酰化正异比的预测方法，所述催化剂为至少一种具有式I所示结构的化合物，M为铑、钴、钯、钌、镍、铱、锇、铼或其组合；R为有机配体，所述预测方法包括，根据金属M与有机配体的关系，用公式来计算预测产物混合物中的正异比Y：